Function to compute the single-point electronic energy.
Returns: | (float) Total electronic energy in Hartrees. SAPT returns interaction energy. |
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Psi variables: |
name | calls method |
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scf | Hartree–Fock (HF) or density functional theory (DFT) [manual] |
dcft | density cumulant functional theory [manual] |
mcscf | multiconfigurational self consistent field (SCF) |
mp2 | 2nd-order Moller-Plesset perturbation theory (MP2) [manual] |
df-mp2 | MP2 with density fitting [manual] |
conv-mp2 | conventional MP2 (non-density-fitting) [manual] |
mp3 | 3rd-order Moller-Plesset perturbation theory (MP3) [manual] |
mp2.5 | average of MP2 and MP3 [manual] |
mp4(sdq) | 4th-order MP perturbation theory (MP4) less triples [manual] |
mp4 | full MP4 [manual] |
mpn | nth-order Moller–Plesset (MP) perturbation theory [manual] |
zaptn | nth-order z-averaged perturbation theory (ZAPT) [manual] |
omp2 | orbital-optimized second-order MP perturbation theory [manual] |
omp3 | orbital-optimized third-order MP perturbation theory [manual] |
omp2.5 | orbital-optimized MP2.5 [manual] |
ocepa | orbital-optimized coupled electron pair approximation [manual] |
cepa0 | coupled electron pair approximation, equiv. linear. CCD [manual] |
df-omp2 | density-fitted orbital-optimized MP2 [manual] |
cd-omp2 | cholesky decomposed orbital-optimized MP2 [manual] |
cd-mp2 | cholesky decomposed MP2 [manual] |
cepa(0) | coupled electron pair approximation variant 0 [manual] |
cepa(1) | coupled electron pair approximation variant 1 [manual] |
cepa(3) | coupled electron pair approximation variant 3 [manual] |
acpf | averaged coupled-pair functional [manual] |
aqcc | averaged quadratic coupled cluster [manual] |
qcisd | quadratic CI singles doubles (QCISD) [manual] |
cc2 | approximate coupled cluster singles and doubles (CC2) [manual] |
ccsd | coupled cluster singles and doubles (CCSD) [manual] |
bccd | Brueckner coupled cluster doubles (BCCD) [manual] |
qcisd(t) | QCISD with perturbative triples [manual] |
ccsd(t) | CCSD with perturbative triples (CCSD(T)) [manual] |
fno-df-ccsd(t) | CCSD(T) with density fitting and frozen natural orbitals [manual] |
bccd(t) | BCCD with perturbative triples [manual] |
cc3 | approximate CC singles, doubles, and triples (CC3) [manual] |
ccenergy | expert full control over ccenergy module |
cisd | configuration interaction (CI) singles and doubles (CISD) [manual] |
cisdt | CI singles, doubles, and triples (CISDT) [manual] |
cisdtq | CI singles, doubles, triples, and quadruples (CISDTQ) [manual] |
cin | nth-order CI [manual] |
fci | full configuration interaction (FCI) [manual] |
detci | expert full control over detci module |
gaussian-2 (g2) | gaussian-2 composite method [manual] |
sapt0 | 0th-order symmetry adapted perturbation theory (SAPT) [manual] |
sapt2 | 2nd-order SAPT, traditional definition [manual] |
sapt2+ | SAPT including all 2nd-order terms [manual] |
sapt2+(3) | SAPT including perturbative triples [manual] |
sapt2+3 | SAPT including all 3rd-order terms [manual] |
sapt2+(ccd) | SAPT2+ with CC-based dispersion [manual] |
sapt2+(3)(ccd) | SAPT2+(3) with CC-based dispersion [manual] |
sapt2+3(ccd) | SAPT2+3 with CC-based dispersion [manual] |
sapt0-ct | 0th-order SAPT plus charge transfer (CT) calculation [manual] |
sapt2-ct | SAPT2 plus CT [manual] |
sapt2+-ct | SAPT2+ plus CT [manual] |
sapt2+(3)-ct | SAPT2+(3) plus CT [manual] |
sapt2+3-ct | SAPT2+3 plus CT [manual] |
sapt2+(ccd)-ct | SAPT2+(CCD) plus CT [manual] |
sapt2+(3)(ccd)-ct | SAPT2+(3)(CCD) plus CT [manual] |
sapt2+3(ccd)-ct | SAPT2+3(CCD) plus CT [manual] |
adc | 2nd-order algebraic diagrammatic construction (ADC) [manual] |
eom-cc2 | EOM-CC2 [manual] |
eom-ccsd | equation of motion (EOM) CCSD [manual] |
eom-cc3 | EOM-CC3 [manual] |
name | calls method (aliases to name = ‘scf’) |
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hf | HF |
rhf | HF with restricted reference |
uhf | HF with unrestricted reference |
rohf | HF with restricted open-shell reference |
rscf | HF or DFT with restricted reference |
uscf | HF or DFT with unrestricted reference |
roscf | HF or DFT with restricted open-shell reference |
name | calls method DFT [manual] |
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b2plyp | B2PLYP Double Hybrid Exchange-Correlation Functional |
b2plyp-d | B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction |
b2plyp-d3 | B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
b2plyp-d3bj | B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction |
b3lyp | B3LYP Hybrid-GGA Exchange-Correlation Functional |
b3lyp-chg | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Chai and Head-Gordon Dispersion Correction |
b3lyp-d | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction |
b3lyp-d1 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction |
b3lyp-d3 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
b3lyp-d3bj | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction |
b3_x | Becke88 GGA Exchange (B3LYP weighting) |
b88_x | Becke88 GGA Exchange |
b97-0 | B97-0 Hybrid-GGA Exchange-Correlation Functional |
b97-1 | B97-1 Hybrid-GGA Exchange-Correlation Functional |
b97-2 | B97-2 Hybrid-GGA Exchange-Correlation Functional |
b97-d | B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction |
b97-d3 | B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
b97-d3bj | B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction |
blyp | BLYP GGA Exchange-Correlation Functional |
blyp-d | BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction |
blyp-d1 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction |
blyp-d3 | BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
blyp-d3bj | BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction |
bp86 | BP86 GGA Exchange-Correlation Functional |
bp86-d | BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction |
bp86-d1 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction |
bp86-d3 | BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
bp86-d3bj | BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction |
ft97 | FT97 GGA Exchange-Correlation Functional |
ft97b_x | Filitov and Theil 1997 Exchange |
ft97_c | FT97 Correlation (Involves Ei functions) |
hcth | HCTH Pure-GGA Exchange-Correlation Functional |
hcth120 | HCTH120 Pure-GGA Exchange-Correlation Functional |
hcth120-d3 | HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
hcth120-d3bj | HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction |
hcth147 | HCTH147 Pure-GGA Exchange-Correlation Functional |
hcth407 | HCTH407 Pure-GGA Exchange-Correlation Functional |
hf+d | w/ Podeszwa and Szalewicz Dispersion Correction |
lyp_c | LYP Correlation |
m05 | Heavily Parameterized Hybrid Meta-GGA XC Functional |
m05-2x | Heavily Parameterized Hybrid Meta-GGA XC Functional |
m05-2x-d3 | Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
m05-d3 | Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
p86_c | P86 Correlation (PZ81 LSDA + P86 GGA) |
pbe | PBE GGA Exchange-Correlation Functional |
pbe-d | PBE GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction |
pbe-d1 | PBE GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction |
pbe-d3 | PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
pbe-d3bj | PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction |
pbe0 | PBE0 Hybrid GGA Exchange-Correlation Functional |
pbe0-2 | PBE0-2 Double Hydrid Exchange-Correlation Functional |
pbe0-d | PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction |
pbe0-d3 | PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction |
pbe0-d3bj | PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction |
pbea_c | New Implementation of PBEC in wPBEc-sr. |
pbesol_x | PBEsol GGA Exchange Hole (Parameter Free) |
pbe_c | PBE Correlation |
pbe_x | PBE GGA Exchange Hole (Parameter Free) |
pw91 | PW91 GGA Exchange-Correlation Functional |
pw91_c | PW91 Correlation |
pw91_x | PW91 Parameterized GGA Exchange |
pw92a_c | New Implementation of PW92C in wPBEc-sr. |
pw92_c | |
pz81_c | PZ81 Correlation |
rpbe_x | RPBE GGA Exchange Hole (Parameter Free) |
sogga | Second Order GGA Exchange-Correlation Functional |
sogga_x | Second Order GGA Exchange Hole (Parameter Free) |
svwn | SVWN3 (RPA) LSDA Functional |
s_x | Slater LSDA Exchange |
vwn3rpa_c | VWN3 (RPA) LSDA Correlation |
vwn3_c | VWN3 LSDA Correlation |
vwn5rpa_c | VWN5 (RPA) LSDA Correlation |
vwn5_c | VWN5 LSDA Correlation |
dldf | Dispersionless Hybrid Meta-GGA XC Functional |
dldf+d | Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction |
dldf+d09 | Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction |
wb88_x | B88 Short-Range GGA Exchange (HJS Model) |
wb97 | Parameterized LRC B97 GGA XC Functional |
wb97x | Parameterized Hybrid LRC B97 GGA XC Functional |
wb97x-d | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion w/ Chai and Head-Gordon Dispersion Correction |
wblyp | BLYP SR-XC Functional (HJS Model) |
wpbe | PBE SR-XC Functional (HJS Model) |
wpbe0 | PBE0 SR-XC Functional (HJS Model) |
wpbe2 | Double-Hybrid PBE LRC Functional |
wpbe_c | Short-Range PBE Correlation Functional |
wpbe_x | PBE Short-Range GGA Exchange (HJS Model) |
wpbesol | PBEsol SR-XC Functional (HJS Model) |
wpbesol0 | PBEsol0 SR-XC Functional (HJS Model) |
wpbesol_x | PBEsol Short-Range GGA Exchange (HJS Model) |
wpw92_c | Short-Range PW92 Correlation Functional |
wsvwn | LSDA SR-XC Functional |
ws_x | Slater Short-Range LSDA Exchange |
name calls method in Kallay’s MRCC program [manual] mrccsd CC through doubles mrccsdt CC through triples mrccsdtq CC through quadruples mrccsdtqp CC through quintuples mrccsdtqph CC through sextuples mrccsd(t) CC through doubles with perturbative triples mrccsdt(q) CC through triples with perturbative quadruples mrccsdtq(p) CC through quadruples with pertubative quintuples mrccsdtqp(h) CC through quintuples with pertubative sextuples mrccsd(t)_l mrccsdt(q)_l mrccsdtq(p)_l mrccsdtqp(h)_l mrccsdt-1a CC through doubles with iterative triples (cheapest terms) mrccsdtq-1a CC through triples with iterative quadruples (cheapest terms) mrccsdtqp-1a CC through quadruples with iterative quintuples (cheapest terms) mrccsdtqph-1a CC through quintuples with iterative sextuples (cheapest terms) mrccsdt-1b CC through doubles with iterative triples (cheaper terms) mrccsdtq-1b CC through triples with iterative quadruples (cheaper terms) mrccsdtqp-1b CC through quadruples with iterative quintuples (cheaper terms) mrccsdtqph-1b CC through quintuples with iterative sextuples (cheaper terms) mrcc2 approximate CC through doubles mrcc3 approximate CC through triples mrcc4 approximate CC through quadruples mrcc5 approximate CC through quintuples mrcc6 approximate CC through sextuples mrccsdt-3 CC through doubles with iterative triples (all but the most expensive terms) mrccsdtq-3 CC through triples with iterative quadruples (all but the most expensive terms) mrccsdtqp-3 CC through quadruples with iterative quintuples (all but the most expensive terms) mrccsdtqph-3 CC through quintuples with iterative sextuples (all but the most expensive terms)
name calls method in Stanton and Gauss’s CFOUR program [manual] c4-scf Hartree–Fock (HF) c4-mp2 2nd-order Moller-Plesset perturbation theory (non-density-fitting) (MP2) c4-mp3 3rd-order Moller-Plesset perturbation theory (MP3) c4-mp4(sdq) 4th-order MP perturbation theory (MP4) less triples c4-mp4 full MP4 c4-cc2 approximate coupled cluster singles and doubles (CC2) c4-ccsd coupled cluster singles and doubles (CCSD) c4-cc3 approximate CC singles, doubles, and triples (CC3) c4-ccsd(t) CCSD with perturbative triples (CCSD(T)) c4-ccsdt coupled cluster singles, doubles, and triples (CCSDT) cfour expert full control over cfour program
Parameters: |
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Parameters: | bypass_scf (boolean) – 'on' || Indicates whether, for name values built atop of scf calculations, the scf step is skipped. Suitable when special steps are taken to get the scf to converge in an explicit preceeding scf step. |
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Examples : |
>>> # [1] Coupled-cluster singles and doubles calculation with psi code
>>> energy('ccsd')
>>> # [2] Charge-transfer SAPT calculation with scf projection from small into
>>> # requested basis, with specified projection fitting basis
>>> set basis_guess true
>>> set df_basis_guess jun-cc-pVDZ-JKFIT
>>> energy('sapt0-ct')
>>> # [3] Arbitrary-order MPn calculation
>>> energy('mp4')
>>> # [4] Converge scf as singlet, then run detci as triplet upon singlet reference
>>> # Note that the integral transformation is not done automatically when detci is run in a separate step.
>>> molecule H2 {\\n0 1\\nH\\nH 1 0.74\\n}
>>> set global basis cc-pVDZ
>>> set global reference rohf
>>> energy('scf')
>>> H2.set_multiplicity(3)
>>> psi4.MintsHelper().integrals()
>>> energy('detci', bypass_scf=True)
>>> # [5] Run two CI calculations, keeping the integrals generated in the first one.
>>> molecule ne {\\nNe\\n}
>>> set globals basis cc-pVDZ
>>> set transqt2 delete_tei false
>>> energy('cisd')
>>> energy('fci', bypass_scf='True')